LBF18207HP01
From Metabolomics.JP
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | DFA8002 |
| LipidMaps | LMFA01040001 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF18207HP01.mol |
| |
| Structural Information | |
| Systematic Name | 13- Hydroperoxy-9,11-Octadecadienoic Acid/13- Hydroperoxy-9,11-Octadecadienoate |
| Common Name | |
| Symbol | |
| Formula | C18H32O4 |
| Exact Mass | 312.23005951199997 |
| Average Mass | 312.44428 |
| SMILES | CCCCCC(OO)C=CC=CCCCCCCCC(O)=O |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | GC-EI-MS(after methanolysis, reduction and trimethylsilylation) <<8012/8018/8019/8013/8014>>: m/e= 382[M], 292[M-HOTMS], 311[M-(CH2)4CH3] standard peak,225[M-(CH2)7COOCH3] / GC-EI-MS(after methylation, reduction and hydrogenation) <<8020/8015/8016>>: m/e= 243[CH(OH)(CH2)11COOCH3], 214[(CH2)11COOCH3+H], 211[C(OH(CH2)11CO] |
| UV Spectra | Trans, cis isomer: l max= 236nm, e= 26000, trans, trans isomer: l max= 233nm, e=28600 (025/027/028/029/036) |
| IR Spectra | Methyl ester<<8001/8006/8007/8008/8009/8010/8011>>: cis, trans isomer: 986 and 949cm-1, trans, trans isomer: 989cm-1, OOH group: 3550cm-1 |
| NMR Spectra | 1H-NMR <<8001/8012>>: C9-13 (5.45-6.53ppm), C13 (4.37ppm), J9-10= 11Hz (cis),J11-12=15Hz (trans) /1H-NMR (after methanolyzation and reduction )<<8005/8017>>: cis, trans isomer : olefinic protons(5.91ppm), C8 (2.10ppm), C13(4.15ppm), trans, trans isomer: olefinic protons (5.41ppm), C8 (2.07ppm) |
| Chromatograms | |
